The CONVERT Program
Conformational Optimization of Necessary Virtual Enantiomers, Rotamers and Tautomers
CONVERT is a 2D to 3D small molecules converter. This program:
- defines the hybridization states for each atoms of this molecule on the basis of the provided bond orders;
- estimates the nitrogen pKa's on the basis of hybridization and aromaticity;
- identifies possible tautomers (e.g., imidazole rings) or stereoisomers (including ammonium nitrogens);
- creates out-of-plane perturbation at all stereogenic centers;
- adds hydrogen atoms;
- optimizes the bond lengths, angles, and torsions on the basis of geometric rules and force field parameters;
- carries out a conjugate gradient energy-minimization using molecular mechanics;
- outputs all of the tautomers/isomers in a multi-mol2 file.
More details about the CONVERT program can be found in the references.